rewrite of the PDBData class to use MDAnalysis to read different traj…

…ectory formats
Degiacomi-Lab · Jun 4, 2024 · 00c87eb · 00c87eb
1 parent 8b653c7
commit 00c87eb
Show file tree

Hide file tree

Showing 6 changed files with 3,609 additions and 166 deletions.
diff --git a/README.md b/README.md
@@ -24,6 +24,7 @@ The current version of molearn only supports Linux, and has verified to support
 * numpy
 * PyTorch (1.7+)
 * [Biobox](https://github.com/Degiacomi-Lab/biobox)
+* [MDAnalysis](https://www.mdanalysis.org/)
 
 #### Optional Packages
 
@@ -42,7 +43,6 @@ To calculate DOPE and Ramachandran scores during analysis:
 * [cctbx](https://cctbx.github.io/)
 
 To run the GUI:
-* [MDAnalysis](https://www.mdanalysis.org/)
 * [plotly](https://plotly.com/python/)
 * [NGLView](http://nglviewer.org/nglview/latest/)